2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione

C26H26N2S — CID 122394347

IUPAC2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCC12CN(Cc3ccccc3)C(=S)N1CC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C26H26N2S/c1-25-18-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-28(25)24(29)27(19-25)17-21-11-5-2-6-12-21/h2-16H,17-20H2,1H3
InChIKeyFYKJOOQDFHCLBJ-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.24
Rot. Bonds4

About 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione

2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 122394347) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID122394347
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCC12CN(Cc3ccccc3)C(=S)N1CC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C26H26N2S/c1-25-18-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-28(25)24(29)27(19-25)17-21-11-5-2-6-12-21/h2-16H,17-20H2,1H3
InChIKeyFYKJOOQDFHCLBJ-UHFFFAOYSA-N
XLogP5.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione with MolForge

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Related Compounds

2-(1-acetyl-2-methyl-4,4-diphenylpyrrolidin-2-yl)acetonitrile
CID 102198649
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
(1S,5R)-3-benzyl-1-bromo-5-methyl-2-methylidene-3-azabicyclo[3.1.0]hexane
CID 101087031
1-(cyanomethyl)-2-methyl-4,4-diphenylpyrrolidine-2-carbonitrile
CID 122202882
2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile
CID 102478900
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
1-ethyl-3-(1-phenylcyclopropyl)benzene
CID 142848757
(6R)-1-benzyl-6-hydroxy-3,4,4,6-tetramethyl-1,3-diazinane-2-thione
CID 39354593
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
CID 67974419
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione (CID 122394347) is 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione is CC12CN(Cc3ccccc3)C(=S)N1CC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is FYKJOOQDFHCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S/c1-25-18-26(22-13-7-3-8-14-22,23-15-9-4-10-16-23)20-28(25)24(29)27(19-25)17-21-11-5-2-6-12-21/h2-16H,17-20H2,1H3.
What are the key properties of 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione?
2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 398.58 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 122394347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).